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NCID-ZINC01665306

 MMsINC code: MMs02301479
Type: Ionized
Formula: C19H24NO4+
SMILES:   O(C)c1c(OC)c-2c(cc1OC)CCC([NH3+])c1cc(OC)ccc1-2
InChI:   InChI=1/C19H23NO4/c1-21-12-6-7-13-14(10-12)15(20)8-5-11-9-16(22-2)18(23-3)19(24-4)17(11)13/h6-7,9-10,15H,5,8,20H2,1-4H3/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.64 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.404 g/mol  logS: -4.03895  SlogP: 2.71267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143203  Sterimol/B1: 2.54105  Sterimol/B2: 3.53744  Sterimol/B3: 5.27369
  Sterimol/B4: 6.79793  Sterimol/L: 16.2788 
 
 Surface and Volume Properties
  Accessible surface: 580.803  Positive charged surface: 500.929  Negative charged surface: 78.4596  Volume: 329.125
  Hydrophobic surface: 497.109  Hydrophilic surface: 83.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02301478
NCID-ZINC01665306